4-fluoro-2-methylidene-N-[3-(2-propyl-1,3-oxazol-5-yl)phenyl]-N-[5-[4-(trifluoromethyl)-2-pyridinyl]pentyl]butanamide

C28H31F4N3O2 — CID 166976740

IUPAC4-fluoro-2-methylidene-N-[3-(2-propyl-1,3-oxazol-5-yl)phenyl]-N-[5-[4-(trifluoromethyl)-2-pyridinyl]pentyl]butanamide
SMILESC=C(CCF)C(=O)N(CCCCCc1cc(C(F)(F)F)ccn1)c1cccc(-c2cnc(CCC)o2)c1
InChIInChI=1S/C28H31F4N3O2/c1-3-8-26-34-19-25(37-26)21-9-7-11-24(17-21)35(27(36)20(2)12-14-29)16-6-4-5-10-23-18-22(13-15-33-23)28(30,31)32/h7,9,11,13,15,17-19H,2-6,8,10,12,14,16H2,1H3
InChIKeyKYMIUGKXWVPPOP-UHFFFAOYSA-N
MW517.57 g/mol
LogP7.37
Rot. Bonds13

About 4-fluoro-2-methylidene-N-[3-(2-propyl-1,3-oxazol-5-yl)phenyl]-N-[5-[4-(trifluoromethyl)-2-pyridinyl]pentyl]butanamide

4-fluoro-2-methylidene-N-[3-(2-propyl-1,3-oxazol-5-yl)phenyl]-N-[5-[4-(trifluoromethyl)-2-pyridinyl]pentyl]butanamide (PubChem CID 166976740) has the molecular formula C28H31F4N3O2 and a molecular weight of 517.57 g/mol. Its IUPAC name is 4-fluoro-2-methylidene-N-[3-(2-propyl-1,3-oxazol-5-yl)phenyl]-N-[5-[4-(trifluoromethyl)-2-pyridinyl]pentyl]butanamide.

Molecular Properties

Compound Name4-fluoro-2-methylidene-N-[3-(2-propyl-1,3-oxazol-5-yl)phenyl]-N-[5-[4-(trifluoromethyl)-2-pyridinyl]pentyl]butanamide
PubChem CID166976740
Molecular FormulaC28H31F4N3O2
Molecular Weight517.57 g/mol
Exact Mass517.24
IUPAC Name4-fluoro-2-methylidene-N-[3-(2-propyl-1,3-oxazol-5-yl)phenyl]-N-[5-[4-(trifluoromethyl)-2-pyridinyl]pentyl]butanamide
SMILESC=C(CCF)C(=O)N(CCCCCc1cc(C(F)(F)F)ccn1)c1cccc(-c2cnc(CCC)o2)c1
InChIInChI=1S/C28H31F4N3O2/c1-3-8-26-34-19-25(37-26)21-9-7-11-24(17-21)35(27(36)20(2)12-14-29)16-6-4-5-10-23-18-22(13-15-33-23)28(30,31)32/h7,9,11,13,15,17-19H,2-6,8,10,12,14,16H2,1H3
InChIKeyKYMIUGKXWVPPOP-UHFFFAOYSA-N
XLogP7.37
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.57
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-2-methylidene-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]butanamide
CID 166977203
N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-N-[3-[4-(difluoromethoxy)phenyl]phenyl]-4-fluoro-2-methylidenebutanamide
CID 166977110
N-[3-(2-cyclopropylpyrimidin-5-yl)phenyl]-N-[5-[5-(trifluoromethyl)-2-pyridinyl]pentyl]butanamide
CID 154683010
N-[3-(2-cyclopropyl-[1,3]thiazolo[4,5-b]pyridin-6-yl)phenyl]-N-[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentyl]-4-fluoro-2-methylidenebutanamide
CID 166977342
4-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-2-methylidene-N-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pentyl]butanamide
CID 170102721
N-[3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoro-2-methylidenebutanamide
CID 166976975
6-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-N-(4-fluoro-2-methylidenebutanoyl)anilino]hexanoic acid
CID 154683389
N-(3-bromophenyl)-N-[5-(3-cyclopropyl-1-methylpyrazol-5-yl)pentyl]-4-fluoro-2-methylidenebutanamide
CID 155064079
N-[[5-[3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 65184286
2-methylidene-N-octyl-N-phenylundecanamide
CID 54081211
3-(5-phenyl-1,3-oxazol-2-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]propanamide
CID 134010985
ethyl 1-[[5-[3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]methyl]pyrazole-4-carboxylate
CID 58127502

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methylidene-N-[3-(2-propyl-1,3-oxazol-5-yl)phenyl]-N-[5-[4-(trifluoromethyl)-2-pyridinyl]pentyl]butanamide?
The IUPAC name of 4-fluoro-2-methylidene-N-[3-(2-propyl-1,3-oxazol-5-yl)phenyl]-N-[5-[4-(trifluoromethyl)-2-pyridinyl]pentyl]butanamide (CID 166976740) is 4-fluoro-2-methylidene-N-[3-(2-propyl-1,3-oxazol-5-yl)phenyl]-N-[5-[4-(trifluoromethyl)-2-pyridinyl]pentyl]butanamide.
What is the SMILES notation for 4-fluoro-2-methylidene-N-[3-(2-propyl-1,3-oxazol-5-yl)phenyl]-N-[5-[4-(trifluoromethyl)-2-pyridinyl]pentyl]butanamide?
The canonical SMILES for 4-fluoro-2-methylidene-N-[3-(2-propyl-1,3-oxazol-5-yl)phenyl]-N-[5-[4-(trifluoromethyl)-2-pyridinyl]pentyl]butanamide is C=C(CCF)C(=O)N(CCCCCc1cc(C(F)(F)F)ccn1)c1cccc(-c2cnc(CCC)o2)c1.
What is the InChIKey of 4-fluoro-2-methylidene-N-[3-(2-propyl-1,3-oxazol-5-yl)phenyl]-N-[5-[4-(trifluoromethyl)-2-pyridinyl]pentyl]butanamide?
The InChIKey is KYMIUGKXWVPPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F4N3O2/c1-3-8-26-34-19-25(37-26)21-9-7-11-24(17-21)35(27(36)20(2)12-14-29)16-6-4-5-10-23-18-22(13-15-33-23)28(30,31)32/h7,9,11,13,15,17-19H,2-6,8,10,12,14,16H2,1H3.
What are the key properties of 4-fluoro-2-methylidene-N-[3-(2-propyl-1,3-oxazol-5-yl)phenyl]-N-[5-[4-(trifluoromethyl)-2-pyridinyl]pentyl]butanamide?
4-fluoro-2-methylidene-N-[3-(2-propyl-1,3-oxazol-5-yl)phenyl]-N-[5-[4-(trifluoromethyl)-2-pyridinyl]pentyl]butanamide has a molecular weight of 517.57 g/mol, XLogP of 7.37, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methylidene-N-[3-(2-propyl-1,3-oxazol-5-yl)phenyl]-N-[5-[4-(trifluoromethyl)-2-pyridinyl]pentyl]butanamide is sourced from PubChem (CID 166976740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).